GENERAL INFO

Title: 000006995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.796343673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 1.7289 -0.0240 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5169 -59.2370 -63.8142 2.2520 1.7831 1.3393

JOB |

Energies

Energy Value Units
SCF Done: -769.796363288 Eh
Zero-point correction 0.144769 Eh
Thermal correction to Energy 0.153364 Eh
Thermal correction to Enthalpy 0.154308 Eh
Thermal correction to Gibbs Free Energy 0.110878 Eh
Sum of electronic and zero-point Energies -769.651595 Eh
Sum of electronic and thermal Energies -769.642999 Eh
Sum of electronic and thermal Enthalpies -769.642055 Eh
Sum of electronic and thermal Free Energies -769.685486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1462 -1.4849 0.0601 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3205 -57.1739 -63.8482 -2.4900 -1.4100 1.6731

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